Molecule card · MolClass #8001

5355-16-8

5355-16-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 8001
InChIKey: LDBTVAXGKYIFHO-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(Cc1cnc(N)nc1(N))cc2(OC)
Standard InChI: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
Stored Murcko scaffold: n1cncc(c1)Cc2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00642#1183
1526780#17228
22412730#40848
17507684#45357
24801931#45436
24802217#47525
17506022#47620
26719882#47788
4259835#47895
17512811#50449
17512042#50506
17507177#50607
S 12164#80677
S 12161#81281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.868; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 5355-16-8